2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H35NO4 — CID 134208880

IUPAC2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c3c(cc(C)c2C(OC(C)(C)C)C(=O)O)N(CC(=O)c2ccccc2)CCC3)cc1
InChIInChI=1S/C31H35NO4/c1-20-13-15-23(16-14-20)28-24-12-9-17-32(19-26(33)22-10-7-6-8-11-22)25(24)18-21(2)27(28)29(30(34)35)36-31(3,4)5/h6-8,10-11,13-16,18,29H,9,12,17,19H2,1-5H3,(H,34,35)
InChIKeyBEGOIXKXPPNVSZ-UHFFFAOYSA-N
MW485.62 g/mol
LogP6.55
Rot. Bonds7

About 2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134208880) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134208880
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c3c(cc(C)c2C(OC(C)(C)C)C(=O)O)N(CC(=O)c2ccccc2)CCC3)cc1
InChIInChI=1S/C31H35NO4/c1-20-13-15-23(16-14-20)28-24-12-9-17-32(19-26(33)22-10-7-6-8-11-22)25(24)18-21(2)27(28)29(30(34)35)36-31(3,4)5/h6-8,10-11,13-16,18,29H,9,12,17,19H2,1-5H3,(H,34,35)
InChIKeyBEGOIXKXPPNVSZ-UHFFFAOYSA-N
XLogP6.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134208880) is 2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c3c(cc(C)c2C(OC(C)(C)C)C(=O)O)N(CC(=O)c2ccccc2)CCC3)cc1.
What is the InChIKey of 2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BEGOIXKXPPNVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/c1-20-13-15-23(16-14-20)28-24-12-9-17-32(19-26(33)22-10-7-6-8-11-22)25(24)18-21(2)27(28)29(30(34)35)36-31(3,4)5/h6-8,10-11,13-16,18,29H,9,12,17,19H2,1-5H3,(H,34,35).
What are the key properties of 2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 485.62 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-5-(4-methylphenyl)-1-phenacyl-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134208880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).